6-[3-(trifluoromethyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 429708
• 分子式: C15H10F3NO3
• 平均质量: 309.2400096
• 单一同位素质量: 309.06127785
• SMILES: c1(c(cc2c(c1)OCO2)c1cc(C(F)(F)F)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2OCOc2cc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F3NO3/c16-15(17,18)9-3-1-2-8(4-9)10-5-12-13(22-7-21-12)6-11(10)14(19)20/h1-6H,7H2,(H2,19,20)
• InChIKey: DTTKXVWGPOIOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(trifluoromethyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 6-[3-(trifluoromethyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: 6-[3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.623196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.972193
• LogD (pH = 7.4): 2.9721935
• Log P: 2.9721935
• 摩尔折射率: 72.0132 cm^3
• 极化性: 27.656004 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.66
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 2